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BP2H7

Alexandria ALEX

Alex-ID: agm006197899 · Space group: P1 (#1)

Basic Information

Formula
BP2H7
Alex-ID
agm006197899
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
135.45
ų
Cell a
6.1412
Å
Cell b
9.8146
Å
Cell c
17.2161
Å
α angle
165.64
°
β angle
31.75
°
γ angle
145.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BP2H7
H
7.00 · 70.0%
B
1.00 · 10.0%
P
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1250
eV/atom
Formation energy
-0.0362
eV/atom
Corrected total energy
-40.5377
eV
Raw total energy
-40.5377
eV

Electronic Structure

Indirect band gap
3.2739
eV
Direct band gap
3.8400
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1325_spg1

Decomposition

B2PH7 PH4 BP

Computed at

2023-10-21 04:06:08

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006197899).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006197899
data_agm006197899
_cell_length_a     6.14121
_cell_length_b     9.81458
_cell_length_c     17.21607
_cell_angle_alpha  165.63577
_cell_angle_beta   31.75026
_cell_angle_gamma  145.63551
_cell_volume       135.45316
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  H1 H 0.23790 0.56919 0.06518 1.00000
  H2 H 0.93958 0.31803 0.91507 1.00000
  H3 H 0.25712 0.82874 0.59178 1.00000
  H4 H 0.77703 0.33628 0.24246 1.00000
  H5 H 0.56601 0.95617 0.43497 1.00000
  H6 H 0.77001 0.99052 0.90208 1.00000
  H7 H 0.96686 0.20277 0.22595 1.00000
  B1 B 0.05884 0.16288 0.87264 1.00000
  P1 P 0.08716 0.02831 0.01743 1.00000
  P2 P 0.57190 0.66451 0.20060 1.00000
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